tert-butyl (3S,4R)-4-[(5-carbamoyl-2-chloro-4-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate

C16H22ClFN4O3 — CID 58439829

IUPACtert-butyl (3S,4R)-4-[(5-carbamoyl-2-chloro-4-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(Cl)ncc2C(N)=O)[C@@H](F)C1
InChIInChI=1S/C16H22ClFN4O3/c1-16(2,3)25-15(24)22-5-4-11(10(18)8-22)21-12-6-13(17)20-7-9(12)14(19)23/h6-7,10-11H,4-5,8H2,1-3H3,(H2,19,23)(H,20,21)/t10-,11?/m0/s1
InChIKeyKQLSLHWQNQMZQM-VUWPPUDQSA-N
MW372.83 g/mol
LogP2.59
Rot. Bonds3

About tert-butyl (3S,4R)-4-[(5-carbamoyl-2-chloro-4-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate

tert-butyl (3S,4R)-4-[(5-carbamoyl-2-chloro-4-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate (PubChem CID 58439829) has the molecular formula C16H22ClFN4O3 and a molecular weight of 372.83 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-[(5-carbamoyl-2-chloro-4-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-[(5-carbamoyl-2-chloro-4-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate
PubChem CID58439829
Molecular FormulaC16H22ClFN4O3
Molecular Weight372.83 g/mol
Exact Mass372.14
IUPAC Nametert-butyl (3S,4R)-4-[(5-carbamoyl-2-chloro-4-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(Cl)ncc2C(N)=O)[C@@H](F)C1
InChIInChI=1S/C16H22ClFN4O3/c1-16(2,3)25-15(24)22-5-4-11(10(18)8-22)21-12-6-13(17)20-7-9(12)14(19)23/h6-7,10-11H,4-5,8H2,1-3H3,(H2,19,23)(H,20,21)/t10-,11?/m0/s1
InChIKeyKQLSLHWQNQMZQM-VUWPPUDQSA-N
XLogP2.59
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-[(5-carbamoyl-2-chloro-4-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-[(5-carbamoyl-2-chloro-4-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate (CID 58439829) is tert-butyl (3S,4R)-4-[(5-carbamoyl-2-chloro-4-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-[(5-carbamoyl-2-chloro-4-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-[(5-carbamoyl-2-chloro-4-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc(Cl)ncc2C(N)=O)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3S,4R)-4-[(5-carbamoyl-2-chloro-4-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate?
The InChIKey is KQLSLHWQNQMZQM-VUWPPUDQSA-N. The full InChI is InChI=1S/C16H22ClFN4O3/c1-16(2,3)25-15(24)22-5-4-11(10(18)8-22)21-12-6-13(17)20-7-9(12)14(19)23/h6-7,10-11H,4-5,8H2,1-3H3,(H2,19,23)(H,20,21)/t10-,11?/m0/s1.
What are the key properties of tert-butyl (3S,4R)-4-[(5-carbamoyl-2-chloro-4-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate?
tert-butyl (3S,4R)-4-[(5-carbamoyl-2-chloro-4-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate has a molecular weight of 372.83 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-[(5-carbamoyl-2-chloro-4-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 58439829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).